Chemical Components in the PDB

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HFK : Summary

Code

HFK

One-letter code

X

Molecule name

2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one

Formula

C20 H22 N4 O2

Formal charge

0

Molecular weight

350.414 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C1CCCC2=C1C3(CCCCC3)N=C(N2)Nc4oc5ccccc5n4
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)nc(o2)NC3=NC4(CCCCC4)C5=C(N3)CCCC5=O
Canonical SMILES CACTVS 3.385 O=C1CCCC2=C1C3(CCCCC3)N=C(N2)Nc4oc5ccccc5n4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)nc(o2)NC3=NC4(CCCCC4)C5=C(N3)CCCC5=O

IUPAC InChI

InChI=1S/C20H22N4O2/c25-15-9-6-8-14-17(15)20(11-4-1-5-12-20)24-18(21-14)23-19-22-13-7-2-3-10-16(13)26-19/h2-3,7,10H,1,4-6,8-9,11-12H2,(H2,21,22,23,24)

IUPAC InChI key

AZBGHUMVHJKFOO-UHFFFAOYSA-N
HFK

wwPDB Information

Atom count

48 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-12-05

Last modified at

2019-01-18

Status

Released

Obsoleted

Not Assigned